bisurea-receptor-NMe2 | SBID = 2225 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 104.0 | ||
| Ertl TPSA/Å2: | 103.96 | ||
| Hydrophilicity (PubChem XLogP): | 10.5 | ||
| Hydrophilicity (Cheng XLogP3): | 10.5 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C48H51N5O4 | ||
| M / g/mol: | 761.9 | ||
| Complexity: | 1340.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: receptor, anion
- Name: bisurea-receptor-NMe2
- Preferred Abbreviation: bisurea-receptor-NMe2
- IUPAC Name: 1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-5-(dimethylamino)phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea
- CAS:
- CID: 132552015
- InChiKey: SKLDVHUUFBTNOJ-UHFFFAOYSA-N
- InChi: InChI=1S/C48H51N5O4/c1-47(2,3)36-15-25-43(51-45(54)49-38-17-21-41(56-9)22-18-38)34(30-36)13-11-32-27-33(29-40(28-32)53(7)8)12-14-35-31-37(48(4,5)6)16-26-44(35)52-46(55)50-39-19-23-42(57-10)24-20-39/h15-31H,1-10H3,(H2,49,51,54)(H2,50,52,55)
- CanoSmiles: CC(C)(C)C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC)C#CC3=CC(=CC(=C3)N(C)C)C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC
- IsoSmiles: CC(C)(C)C1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC)C#CC3=CC(=CC(=C3)N(C)C)C#CC4=C(C=CC(=C4)C(C)(C)C)NC(=O)NC5=CC=C(C=C5)OC
